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Rb2Si2Hg

Alexandria ALEX

Alex-ID: agm002945136 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Si2Hg
Alex-ID
agm002945136
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.58
ų
Cell a
6.5771
Å
Cell b
6.5771
Å
Cell c
6.8166
Å
α angle
61.16
°
β angle
61.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Si2Hg
Si
2.00 · 40.0%
Hg
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3075
eV/atom
Formation energy
0.2025
eV/atom
Corrected total energy
-12.1294
eV
Raw total energy
-12.1294
eV

Electronic Structure

Indirect band gap
0.9016
eV
Direct band gap
0.9016
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

RbSi Si RbHg

Computed at

2017-11-08 15:44:48

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002945136).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002945136
data_agm002945136
_cell_length_a     6.57707
_cell_length_b     6.57707
_cell_length_c     6.81660
_cell_angle_alpha  61.15574
_cell_angle_beta   61.15574
_cell_angle_gamma  90.00000
_cell_volume       215.58360
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Si1 Si 0.39308 0.39308 0.21385 1.00000
  Si2 Si 0.60692 0.60692 0.78615 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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